2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H37ClFN3O4S — CID 133262952

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133262952) has the molecular formula C35H37ClFN3O4S and a molecular weight of 650.22 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133262952
• Molecular Formula: C35H37ClFN3O4S
• Molecular Weight: 650.22 g/mol
• Exact Mass: 649.22
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H37ClFN3O4S/c1-25-29(36)19-13-21-31(25)40(45(43,44)28-17-9-6-10-18-28)24-33(41)39(23-27-16-11-12-20-30(27)37)32(34(42)38-35(2,3)4)22-26-14-7-5-8-15-26/h5-21,32H,22-24H2,1-4H3,(H,38,42)
• InChIKey: HUAOLGAFOMOTCD-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.22
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133262952) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is HUAOLGAFOMOTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN3O4S/c1-25-29(36)19-13-21-31(25)40(45(43,44)28-17-9-6-10-18-28)24-33(41)39(23-27-16-11-12-20-30(27)37)32(34(42)38-35(2,3)4)22-26-14-7-5-8-15-26/h5-21,32H,22-24H2,1-4H3,(H,38,42).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 650.22 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133262952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).